ethyl 1-(1-ethylpiperidin-4-yl)-3-(2-phenoxyethyl)piperidine-3-carboxylate

• ChemBase编号: 679856
• 分子式: C23H36N2O3
• 平均质量: 388.54354
• 单一同位素质量: 388.27259302
• SMILES: C1(C(=O)OCC)(CN(C2CCN(CC2)CC)CCC1)CCOc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C1CCN(CC1)CC)CCOc1ccccc1
• InChI: InChI=1S/C23H36N2O3/c1-3-24-16-11-20(12-17-24)25-15-8-13-23(19-25,22(26)27-4-2)14-18-28-21-9-6-5-7-10-21/h5-7,9-10,20H,3-4,8,11-19H2,1-2H3
• InChIKey: MVMPWFOBDSRGOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(1-ethylpiperidin-4-yl)-3-(2-phenoxyethyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-(1-ethylpiperidin-4-yl)-3-(2-phenoxyethyl)piperidine-3-carboxylate
• 别名: ethyl 1'-ethyl-3-(2-phenoxyethyl)-1,4'-bipiperidine-3-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.147213
• LogD (pH = 7.4): 0.33718506
• Log P: 3.2035596
• 摩尔折射率: 113.224 cm^3
• 极化性: 44.67637 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.1
• LOG S: -2.46
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6